[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate

C16H18ClN3O2 — CID 11515258

IUPAC[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate
SMILESO=C(OC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIInChI=1S/C16H18ClN3O2/c17-12-8-13(15-18-4-7-20(15)9-12)16(21)22-10-11-3-6-19-5-1-2-14(11)19/h4,7-9,11,14H,1-3,5-6,10H2/t11-,14-/m0/s1
InChIKeyJVMOCSXJYUVGSO-FZMZJTMJSA-N
MW319.79 g/mol
LogP2.63
Rot. Bonds3

About [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate

[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate (PubChem CID 11515258) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate.

Molecular Properties

Compound Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate
PubChem CID11515258
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Name[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate
SMILESO=C(OC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12
InChIInChI=1S/C16H18ClN3O2/c17-12-8-13(15-18-4-7-20(15)9-12)16(21)22-10-11-3-6-19-5-1-2-14(11)19/h4,7-9,11,14H,1-3,5-6,10H2/t11-,14-/m0/s1
InChIKeyJVMOCSXJYUVGSO-FZMZJTMJSA-N
XLogP2.63
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate?
The IUPAC name of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate (CID 11515258) is [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate.
What is the SMILES notation for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate?
The canonical SMILES for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate is O=C(OC[C@@H]1CCN2CCC[C@@H]12)c1cc(Cl)cn2ccnc12.
What is the InChIKey of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate?
The InChIKey is JVMOCSXJYUVGSO-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c17-12-8-13(15-18-4-7-20(15)9-12)16(21)22-10-11-3-6-19-5-1-2-14(11)19/h4,7-9,11,14H,1-3,5-6,10H2/t11-,14-/m0/s1.
What are the key properties of [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate?
[(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate has a molecular weight of 319.79 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl 6-chloroimidazo[1,2-a]pyridine-8-carboxylate is sourced from PubChem (CID 11515258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).